GENERAL INFO

Title: /15H2O/14H2O/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496876
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H28O14
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1070.69618750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 -0.1978 -1.3516 1.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7534 -86.1951 -89.8417 1.8616 -1.4385 -2.1044

JOB |

Energies

Energy Value Units
SCF Done: -1070.69618750 Eh
Zero-point correction 0.359830 Eh
Thermal correction to Energy 0.391568 Eh
Thermal correction to Enthalpy 0.392512 Eh
Thermal correction to Gibbs Free Energy 0.299638 Eh
Sum of electronic and zero-point Energies -1070.336358 Eh
Sum of electronic and thermal Energies -1070.304620 Eh
Sum of electronic and thermal Enthalpies -1070.303676 Eh
Sum of electronic and thermal Free Energies -1070.396550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 -0.1978 -1.3516 1.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7534 -86.1952 -89.8417 1.8616 -1.4385 -2.1044

JOB |

Energies

Energy Value Units
SCF Done: -1070.69618750 Eh

Energy Value Units
HF -1070.6961875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 -0.1978 -1.3516 1.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7534 -86.1951 -89.8417 1.8616 -1.4385 -2.1044

JOB |

Energies

Energy Value Units
SCF Done: -1070.69618750 Eh

Energy Value Units
HF -1070.6961875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 -0.1978 -1.3516 1.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7534 -86.1951 -89.8417 1.8616 -1.4385 -2.1044

JOB |

Energies

Energy Value Units
SCF Done: -1070.73625316 Eh

Energy Value Units
HF -1070.7362532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1374 -0.1967 -1.2966 1.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9063 -85.5511 -88.9533 1.7838 -1.4545 -1.9376

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